methyl (2S)-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 816530
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-27-22(26)20-8-5-13-25(20)15-19-14-23-24-21(19)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3,(H,23,24)/t20-/m0/s1
• InChIKey: RDYFGBOTOQJEAT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7062778
• LogD (pH = 7.4): 4.0161066
• Log P: 4.1407585
• Molar Refractivity: 106.3285 cm^3
• Polarizability: 43.5634 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -4.03
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5